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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

Bad vibrational frequency predictions

Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed

Calculated vibrational frequencies ("theory" in table) are calculated at B3LYP/cc-pVDZ
Calculated values were scaled by 0.97.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.634
CH3COOH Acetic acid 18 A" 93 77 -16 1.213
CH3OH Methyl alcohol 12 A" 200 325 125 0.615
C2H6O2S Dimethyl sulfone 13 A2 326 264 -62 1.235
C2H6O2S Dimethyl sulfone 20 B1 262 195 -67 1.347
C2H6O2S Dimethyl sulfone 19 B1 396 324 -72 1.223
CH3NH2 methyl amine 14 A" 1195 949 -246 1.259
CHONH2 formamide 12 A" 289 69 -220 4.188
CBr2F2 Methane, dibromodifluoro- 3 A1 140 315 175 0.444
C2F6 hexafluoroethane 4 A1u 68 45 -23 1.510
CH3COOCH3 methyl acetate 27 A" 110 45 -65 2.457
C6H5NO2 Nitrobenzene 5 A1 1480 1149 -331 1.288
C6H5NO2 Nitrobenzene 34 B2 613 250 -363 2.447
C6H5NO2 Nitrobenzene 2 A1 3080 1591 -1489 1.936
C6H5NO2 Nitrobenzene 9 A1 1021 841 -180 1.214
C6H5NO2 Nitrobenzene 19 B1 936 697 -239 1.343
C6H5NO2 Nitrobenzene 21 B1 704 437 -267 1.610
C6H5NO2 Nitrobenzene 11 A1 851 385 -466 2.211
C6H5NO2 Nitrobenzene 14 A2 975 408 -567 2.388
C6H5NO2 Nitrobenzene 18 B1 998 787 -211 1.268
C6H5NO2 Nitrobenzene 26 B2 3080 1576 -1504 1.954
C6H5NO2 Nitrobenzene 31 B2 1308 1059 -249 1.236
C6H5NO2 Nitrobenzene 33 B2 1069 512 -557 2.089
C6H5NO2 Nitrobenzene 6 A1 1348 1088 -260 1.239
C6H5NO2 Nitrobenzene 10 A1 1002 673 -329 1.488
C6H5NO2 Nitrobenzene 3 A1 3050 1460 -1590 2.090
C6H5NO2 Nitrobenzene 15 A2 838 61 -777 13.696
C6H5NO2 Nitrobenzene 22 B1 675 167 -508 4.043
C6H5NO2 Nitrobenzene 25 B2 3080 1625 -1455 1.895
C6H5NO2 Nitrobenzene 32 B2 1162 604 -558 1.925
C4H8O Furan, tetrahydro- 33 B 137 63 -74 2.164
C4H8O2 1,4-Dioxane 19 Au 288 237 -51 1.217
C5H8 Cyclopentene 18 A' 254 144 -110 1.759
NH2CN cyanamide 5 A' 408 625 217 0.653
C4H6O2 2,3-Butanedione 13 Au 1111 918 -193 1.210
C4H6O2 2,3-Butanedione 21 Bg 240 104 -136 2.307
C4H6O2 2,3-Butanedione 9 Ag 614 509 -105 1.206
C6H4 Benzyne 24 B2 472 392 -80 1.204
C5H12 Propane, 2,2-dimethyl- 12 T1 203 297 94 0.684
C2H3NO3 Oxamic acid 16 A" 984 812 -172 1.211
C2H3NO3 Oxamic acid 18 A" 745 619 -126 1.203
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.266
C2H3NO3 Oxamic acid 17 A" 815 663 -152 1.229
C2H3NO3 Oxamic acid 21 A" 162 72 -90 2.245
C2H3NO3 Oxamic acid 3 A' 2600 3459 859 0.752
C3H6O Oxetane 23 B2 1228 1011 -217 1.214
C3H6O Oxetane 12 A2 986 810 -176 1.218
C3H6O Oxetane 18 B1 90 66 -24 1.361
C3O2 Carbon suboxide 7 Πu 61 88 27 0.692
HCNO fulminic acid 5 Π 224 97 -127 2.314
C6H12 2-Butene, 2,3-dimethyl- 12 Au 182 150 -32 1.210
C6H12 2-Butene, 2,3-dimethyl- 37 B2u 181 331 150 0.546
C5H8 1,4-Pentadiene 31 B 721 596 -125 1.209
C5H8 1,4-Pentadiene 33 B 331 103 -228 3.216
C5H8 1,4-Pentadiene 16 A 137 290 153 0.473
C6H10 1,5-Hexadiene 29 Bg 264 189 -75 1.395
C6H10 1,5-Hexadiene 14 Ag 351 259 -92 1.356
COBr2 Carbonic dibromide 6 B2 512 327 -185 1.564
COBr2 Carbonic dibromide 4 B1 757 498 -259 1.520
CH3SSCH3 Disulfide, dimethyl 13 A 117 95 -22 1.237
C3H6O2 1,3-Dioxolane 6 A 1361 2834 1473 0.480
C3H6O2 1,3-Dioxolane 13 A 658 1218 560 0.540
C3H6O2 1,3-Dioxolane 4 A 1509 2929 1420 0.515
C3H6O2 1,3-Dioxolane 5 A 1480 2892 1412 0.512
NaOH sodium hydroxide 3 Π 300 99 -201 3.043
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.691
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 351 -105 1.298
C5H8 1,3-Pentadiene, (E)- 32 A" 129 208 79 0.620
C5H8 1,3-Pentadiene, (E)- 31 A" 361 254 -107 1.419
CH3 Methyl radical 2 A2" 606 452 -154 1.341
C4H9N Cyclobutylamine 21 A' 174 130 -44 1.339
CH2OH Hydroxymethyl radical 9 A 234 434 200 0.539
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 102 -256 3.496
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 869 -267 1.307
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 155 -109 1.706
OH- hydroxide anion 1 Σ 3738 3213 -526 1.164
C2Cl2+ dichloroacetylene cation 5 Πu 233 184 -49 1.265
ClFO3 Perchloryl fluoride 5 E 589 490 -99 1.201
ClFO3 Perchloryl fluoride 6 E 405 327 -78 1.237
BF3+ boron trifluoride cation 3 E' 1662 945 -717 1.758
BF3+ boron trifluoride cation 4 E' 411 103 -308 3.976
PF5 Phosphorus pentafluoride 7 E' 174 143 -31 1.219
AsH3+ Arsine cation 2 A1 452 683 231 0.662
HSO3F Fluorosulfonic acid 11 A 390 324 -66 1.202
BrF5 bromine pentafluoride 6 B2 281 203 -78 1.383
SO2Cl2 Sulfuryl chloride 4 A1 218 181 -37 1.204
PCl5 Phosphorus pentachloride 2 A1' 370 262 -108 1.411
PCl5 Phosphorus pentachloride 7 E' 100 78 -22 1.282
N2O4 Dinitrogen tetroxide 9 B2u 265 218 -47 1.217
N2O3 Dinitrogen trioxide 9 A" 63 148 85 0.425
C3 carbon trimer 3 Πu 63 163 99 0.389
SiH- silicon monohydride anion 1 Σ 2175 1708 -467 1.273
ClOO chloroperoxy radical 2 A' 414 307 -106 1.346
ClOO chloroperoxy radical 3 A' 201 133 -68 1.511
ClS2 Sulfur chloride 1 A' 662 445 -217 1.486